3-methyl-2-(3-pyridin-1-ium-1-ylpropanoylamino)pentanoic acid bromide

C14H21BrN2O3 — CID 82033904

IUPAC3-methyl-2-(3-pyridin-1-ium-1-ylpropanoylamino)pentanoic acid bromide
SMILESCCC(C)C(NC(=O)CC[n+]1ccccc1)C(=O)O.[Br-]
InChIInChI=1S/C14H20N2O3.BrH/c1-3-11(2)13(14(18)19)15-12(17)7-10-16-8-5-4-6-9-16;/h4-6,8-9,11,13H,3,7,10H2,1-2H3,(H-,15,17,18,19);1H
InChIKeyUKUAROIBZYHJJX-UHFFFAOYSA-N
MW345.24 g/mol
LogP-2.02
Rot. Bonds7

About 3-methyl-2-(3-pyridin-1-ium-1-ylpropanoylamino)pentanoic acid bromide

3-methyl-2-(3-pyridin-1-ium-1-ylpropanoylamino)pentanoic acid bromide (PubChem CID 82033904) has the molecular formula C14H21BrN2O3 and a molecular weight of 345.24 g/mol. Its IUPAC name is 3-methyl-2-(3-pyridin-1-ium-1-ylpropanoylamino)pentanoic acid bromide.

Molecular Properties

Compound Name3-methyl-2-(3-pyridin-1-ium-1-ylpropanoylamino)pentanoic acid bromide
PubChem CID82033904
Molecular FormulaC14H21BrN2O3
Molecular Weight345.24 g/mol
Exact Mass344.07
IUPAC Name3-methyl-2-(3-pyridin-1-ium-1-ylpropanoylamino)pentanoic acid bromide
SMILESCCC(C)C(NC(=O)CC[n+]1ccccc1)C(=O)O.[Br-]
InChIInChI=1S/C14H20N2O3.BrH/c1-3-11(2)13(14(18)19)15-12(17)7-10-16-8-5-4-6-9-16;/h4-6,8-9,11,13H,3,7,10H2,1-2H3,(H-,15,17,18,19);1H
InChIKeyUKUAROIBZYHJJX-UHFFFAOYSA-N
XLogP-2.02
TPSA70.28 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 5-2.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-methyl-2-(3-pyridin-1-ium-1-ylpropanoylamino)butanoic acid bromide
CID 82033893
2-[(5-amino-4-methylpentanoyl)amino]-3-methylpentanoic acid
CID 82011210
2-(3-methoxypropanoylamino)-3-methylpentanoic acid
CID 60759451
(2S,3S)-2-(henicosanoylamino)-3-methylpentanoic acid
CID 171116876
(2S,3S)-3-methyl-2-(pentadecanoylamino)pentanoic acid
CID 10196275
3-methyl-2-(tetradecanoylamino)pentanoic acid
CID 13002787
(2S)-2-(docosanoylamino)-3-methylpentanoic acid
CID 139298732
2-(4-chlorobutanoylamino)-3-methylpentanoic acid
CID 3503073
(2S)-3-methyl-2-(octadecanoylamino)pentanoic acid
CID 90103267
2-(henicosanoylamino)-3-methylpentanoic acid
CID 11690720
3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]pentanoic acid
CID 61157730
(2S)-3-methyl-2-[4-(methylamino)butanoylamino]pentanoic acid
CID 61174333

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(3-pyridin-1-ium-1-ylpropanoylamino)pentanoic acid bromide?
The IUPAC name of 3-methyl-2-(3-pyridin-1-ium-1-ylpropanoylamino)pentanoic acid bromide (CID 82033904) is 3-methyl-2-(3-pyridin-1-ium-1-ylpropanoylamino)pentanoic acid bromide.
What is the SMILES notation for 3-methyl-2-(3-pyridin-1-ium-1-ylpropanoylamino)pentanoic acid bromide?
The canonical SMILES for 3-methyl-2-(3-pyridin-1-ium-1-ylpropanoylamino)pentanoic acid bromide is CCC(C)C(NC(=O)CC[n+]1ccccc1)C(=O)O.[Br-].
What is the InChIKey of 3-methyl-2-(3-pyridin-1-ium-1-ylpropanoylamino)pentanoic acid bromide?
The InChIKey is UKUAROIBZYHJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3.BrH/c1-3-11(2)13(14(18)19)15-12(17)7-10-16-8-5-4-6-9-16;/h4-6,8-9,11,13H,3,7,10H2,1-2H3,(H-,15,17,18,19);1H.
What are the key properties of 3-methyl-2-(3-pyridin-1-ium-1-ylpropanoylamino)pentanoic acid bromide?
3-methyl-2-(3-pyridin-1-ium-1-ylpropanoylamino)pentanoic acid bromide has a molecular weight of 345.24 g/mol, XLogP of -2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(3-pyridin-1-ium-1-ylpropanoylamino)pentanoic acid bromide is sourced from PubChem (CID 82033904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).